GENERAL INFO

Title: 000260912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H3Cl7O
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3448.94967093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5409 -0.6786 -0.7622 1.8482

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7397 -118.4555 -117.3224 4.5321 -0.9024 -1.1662

JOB |

Energies

Energy Value Units
SCF Done: -3448.94978798 Eh
Zero-point correction 0.067562 Eh
Thermal correction to Energy 0.082220 Eh
Thermal correction to Enthalpy 0.083164 Eh
Thermal correction to Gibbs Free Energy 0.022217 Eh
Sum of electronic and zero-point Energies -3448.882226 Eh
Sum of electronic and thermal Energies -3448.867568 Eh
Sum of electronic and thermal Enthalpies -3448.866624 Eh
Sum of electronic and thermal Free Energies -3448.927571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5258 1.0285 0.1746 1.8483

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0886 -118.9586 -116.2206 -3.3455 2.9201 -0.5594

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